(S)-2-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38S)-17,35-bis((1H-indol-3-yl)methyl)-38-amino-8,20,29-tris(4-aminobutyl)-2-sec-butyl-11,26-diisobutyl-5,14,23-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-39-phenyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA5174751

PubChem CID: 168276063

Max Phase: Preclinical

Molecular Formula: C86H130N20O16

Molecular Weight: 1700.11

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

Standard InChI: InChI=1S/C86H130N20O16/c1-11-50(6)72(85(120)106-39-25-35-70(106)84(119)97-54(10)86(121)122)105-75(110)53(9)94-78(113)64(33-20-23-37-88)100-83(118)67(41-49(4)5)101-74(109)52(8)96-82(117)69(44-57-46-92-62-31-18-16-29-59(57)62)104-80(115)65(34-21-24-38-89)99-73(108)51(7)95-81(116)66(40-48(2)3)103-79(114)63(32-19-22-36-87)98-71(107)47-93-77(112)68(43-56-45-91-61-30-17-15-28-58(56)61)102-76(111)60(90)42-55-26-13-12-14-27-55/h12-18,26-31,45-46,48-54,60,63-70,72,91-92H,11,19-25,32-44,47,87-90H2,1-10H3,(H,93,112)(H,94,113)(H,95,116)(H,96,117)(H,97,119)(H,98,107)(H,99,108)(H,100,118)(H,101,109)(H,102,111)(H,103,114)(H,104,115)(H,105,110)(H,121,122)/t50-,51-,52-,53-,54-,60-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1

Standard InChI Key: RGLBEJSMISYZPE-BAADQQGWSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1700.11	Molecular Weight (Monoisotopic): 1698.9974	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Monteiro ML, Lima DB, Freire KA, Nicolaski Pedron C, Magalhães EP, Silva BP, García-Jareño AB, De Oliveira CS, Nunes JVS, Marinho MM, Menezes RRPPB, Orzaéz M, Oliveira Junior VX, Martins AMC.. (2022) Rational design of a trypanocidal peptide derived from Dinoponera quadriceps venom., 241 [PMID:35933786] [10.1016/j.ejmech.2022.114624]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source